TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.101 | 3.939 eV |
| ▸ | S2 | — | 0.018 | 4.283 eV |
| ▸ | S3 | — | 0.001 | 4.706 eV |
| ▸ | S4 | — | 0.330 | 5.068 eV |
| ▸ | S5 | — | 1.382 | 5.336 eV |
| ▸ | S6 | — | 0.149 | 5.473 eV |
| ▸ | S7 | — | 0.003 | 5.651 eV |
| ▸ | S8 | — | 0.002 | 5.739 eV |
| ▸ | S9 | — | 0.629 | 5.887 eV |
| ▸ | S10 | — | 0.268 | 5.971 eV |
| ▸ | S11 | — | 0.111 | 6.242 eV |
| ▸ | S12 | — | 0.130 | 6.266 eV |
| ▸ | S13 | — | 0.056 | 6.524 eV |
| ▸ | S14 | — | 0.024 | 6.582 eV |
| ▸ | S15 | — | 0.010 | 6.620 eV |
| ▸ | S16 | — | 0.153 | 6.692 eV |
| ▸ | S17 | — | 0.005 | 6.717 eV |
| ▸ | S18 | — | 0.134 | 6.740 eV |
| ▸ | S19 | — | 0.002 | 6.920 eV |
| ▸ | S20 | — | 0.000 | 7.025 eV |
| ▸ | S21 | — | 0.000 | 7.071 eV |
| ▸ | S22 | — | 0.011 | 7.099 eV |
| ▸ | S23 | — | 0.058 | 7.176 eV |
| ▸ | S24 | — | 0.002 | 7.258 eV |
| ▸ | S25 | — | 0.019 | 7.329 eV |
| ▸ | S26 | — | 0.009 | 7.436 eV |
| ▸ | S27 | — | 0.001 | 7.461 eV |
| ▸ | S28 | — | 0.003 | 7.480 eV |
| ▸ | S29 | — | 0.097 | 7.510 eV |
| ▸ | S30 | — | 0.003 | 7.611 eV |
| ▸ | S31 | — | 0.002 | 7.620 eV |
| ▸ | S32 | — | 0.001 | 7.695 eV |
| ▸ | S33 | — | 0.059 | 7.721 eV |
| ▸ | S34 | — | 0.011 | 7.818 eV |
| ▸ | S35 | — | 0.237 | 7.844 eV |
| ▸ | S36 | — | 0.005 | 7.876 eV |
| ▸ | S37 | — | 0.007 | 7.992 eV |
| ▸ | S38 | — | 0.006 | 8.010 eV |
| ▸ | S39 | — | 0.003 | 8.021 eV |
| ▸ | S40 | — | 0.001 | 8.045 eV |
| ▸ | S41 | — | 0.012 | 8.056 eV |
| ▸ | S42 | — | 0.001 | 8.104 eV |
| ▸ | S43 | — | 0.026 | 8.135 eV |
| ▸ | S44 | — | 0.280 | 8.163 eV |
| ▸ | S45 | — | 0.064 | 8.205 eV |
| ▸ | S46 | — | 0.006 | 8.227 eV |
| ▸ | S47 | — | 0.001 | 8.276 eV |
| ▸ | S48 | — | 0.002 | 8.307 eV |
| ▸ | S49 | — | 0.000 | 8.342 eV |
| ▸ | S50 | — | 0.001 | 8.396 eV |
| ▸ | S51 | — | 0.130 | 8.420 eV |
| ▸ | S52 | — | 0.002 | 8.466 eV |
| ▸ | S53 | — | 0.002 | 8.526 eV |
| ▸ | S54 | — | 0.027 | 8.540 eV |
| ▸ | S55 | — | 0.003 | 8.556 eV |
| ▸ | S56 | — | 0.091 | 8.572 eV |
| ▸ | S57 | — | 0.035 | 8.658 eV |
| ▸ | S58 | — | 0.002 | 8.662 eV |
| ▸ | S59 | — | 0.170 | 8.675 eV |
| ▸ | S60 | — | 0.026 | 8.692 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20825.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:44:05
Added 2026-09-10 21:22:48
Legacy ID None
System
Full Name 5,11-Dimethyl-6H-pyrido[4,3-b]carbazole
Short Name ellipticine
PubChem CID 3213
Formula C17H14N2
Mass 246.3 u
Point Group C1
Orientation xy
Aliases
6H-Pyrido(4,3-b)carbazole, 5,11-dimethyl-
6H-Pyrido[4,3-b]carbazole, 5,11-dimethyl-
elliptecine
Ellipticin
Elliptisine
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1677 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix